methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate

C23H17F3N2O5 — CID 91218110

IUPACmethyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OC3=CC(c4ccc(OC(F)(F)F)cc4)ON3)cn2)c1
InChIInChI=1S/C23H17F3N2O5/c1-30-22(29)16-4-2-3-15(11-16)19-10-9-18(13-27-19)31-21-12-20(33-28-21)14-5-7-17(8-6-14)32-23(24,25)26/h2-13,20,28H,1H3
InChIKeyUXZIWNKZJJIEJQ-UHFFFAOYSA-N
MW458.39 g/mol
LogP4.93
Rot. Bonds6

About methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate

methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate (PubChem CID 91218110) has the molecular formula C23H17F3N2O5 and a molecular weight of 458.39 g/mol. Its IUPAC name is methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate
PubChem CID91218110
Molecular FormulaC23H17F3N2O5
Molecular Weight458.39 g/mol
Exact Mass458.11
IUPAC Namemethyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OC3=CC(c4ccc(OC(F)(F)F)cc4)ON3)cn2)c1
InChIInChI=1S/C23H17F3N2O5/c1-30-22(29)16-4-2-3-15(11-16)19-10-9-18(13-27-19)31-21-12-20(33-28-21)14-5-7-17(8-6-14)32-23(24,25)26/h2-13,20,28H,1H3
InChIKeyUXZIWNKZJJIEJQ-UHFFFAOYSA-N
XLogP4.93
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.39
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate?
The IUPAC name of methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate (CID 91218110) is methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate.
What is the SMILES notation for methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate?
The canonical SMILES for methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate is COC(=O)c1cccc(-c2ccc(OC3=CC(c4ccc(OC(F)(F)F)cc4)ON3)cn2)c1.
What is the InChIKey of methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate?
The InChIKey is UXZIWNKZJJIEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N2O5/c1-30-22(29)16-4-2-3-15(11-16)19-10-9-18(13-27-19)31-21-12-20(33-28-21)14-5-7-17(8-6-14)32-23(24,25)26/h2-13,20,28H,1H3.
What are the key properties of methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate?
methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate has a molecular weight of 458.39 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[5-[4-(trifluoromethoxy)phenyl]-2,5-dihydro-1,2-oxazol-3-yl]oxy]-2-pyridinyl]benzoate is sourced from PubChem (CID 91218110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).